Implicit assumptions

MonteCoffee has a few implicit assumptions:

  • The user masters the concept of object-oriented programming in Python.
  • The chemical species are simply represented as integers for computational efficiency. The user decides the meaning of each integer.
  • At most two sites are involved in binding adsorbates and reactions. (Coarse-grained sites can be assumed).
  • Only sites that are in each others’ neighbor-list are connected.
  • The event numbering is decided by the order of which the user loads the events (see the example in test.py).
  • The model implemented by the user is thermodynamically consistent, and detailed balance is obeyed by the events.